logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC01379861

 MMsINC code: MMs00252394
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccc(NC(=O)N2CCCC2C(=O)NCc2sccc2)cc1
InChI:   InChI=1/C17H18ClN3O2S/c18-12-5-7-13(8-6-12)20-17(23)21-9-1-4-15(21)16(22)19-11-14-3-2-10-24-14/h2-3,5-8,10,15H,1,4,9,11H2,(H,19,22)(H,20,23)/t15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=65.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -4.35601  SlogP: 3.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485098  Sterimol/B1: 3.20121  Sterimol/B2: 3.30124  Sterimol/B3: 4.60604
  Sterimol/B4: 7.58026  Sterimol/L: 17.8202 
 
 Surface and Volume Properties
  Accessible surface: 618.759  Positive charged surface: 335.604  Negative charged surface: 283.155  Volume: 325.375
  Hydrophobic surface: 558.867  Hydrophilic surface: 59.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.